(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone

C18H16N2OS — CID 716201

IUPAC(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1
InChIInChI=1S/C18H16N2OS/c1-10-5-7-11(8-6-10)16(21)17-15(19)13-9-12-3-2-4-14(12)20-18(13)22-17/h5-9H,2-4,19H2,1H3
InChIKeyVKCSIFCPBDIWDM-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.91
Rot. Bonds2

About (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone

(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone (PubChem CID 716201) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone
PubChem CID716201
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1
InChIInChI=1S/C18H16N2OS/c1-10-5-7-11(8-6-10)16(21)17-15(19)13-9-12-3-2-4-14(12)20-18(13)22-17/h5-9H,2-4,19H2,1H3
InChIKeyVKCSIFCPBDIWDM-UHFFFAOYSA-N
XLogP3.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone?
The IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone (CID 716201) is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1.
What is the InChIKey of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone?
The InChIKey is VKCSIFCPBDIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-10-5-7-11(8-6-10)16(21)17-15(19)13-9-12-3-2-4-14(12)20-18(13)22-17/h5-9H,2-4,19H2,1H3.
What are the key properties of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone?
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone has a molecular weight of 308.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 716201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).